7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, 1,4-DIHYDRO-
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7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, 1,4-DIHYDRO-
structure -
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CAS No:
13877-55-9
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Formula:
C5H4N4O
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Chemical Name:
7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, 1,4-DIHYDRO-
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Synonyms:
7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, 1,4-DIHYDRO-;7H-Pyrazolo[4,3-d]pyrimidin-7-one, 1,4-dihydro- (9CI);7-ketopyrazolo(4,3-d)pyrimidine;7H-Pyrazolo[4,3-d]pyrimidin-7-one;1,4-Dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one;7-Hydroxypyrazolo[4,3-d]pyrimidine;1H-Pyrazolo(4,3-D)pyrimidin-7-ol (8ci);1H-Pyrazolo(4,3-D)pyrimidine-7-one
- Categories:
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CAS No:
7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, 1,4-DIHYDRO- Basic Attributes
136.11
136.038513
L69P3N2EVQ
79301
DTXSID60160775
2933990090
Characteristics
70.1
-0.7
1.89±0.1 g/cm3(Predicted)
>30 °C(Solv: water (7732-18-5))
559.8±23.0 °C(Predicted)
292.3±22.6 °C
1.903
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, 1,4-DIHYDRO- Use and Manufacturing
Compound 27: Formamidine acetate (40.3 mmol, 4.2 g) was added to a solution containing 26 (8.85 g, 36.7 mmol) in Hunig's base (40 mL) and n-BuOH (40 mL). The stirred solution was heated at 110° C. for 1 hour. After cooling to ambient temperature the resulting solid was collected, washed with dichloromethane, and dried under reduced pressure to afford 27 (4.46 g, 89percent), ES (+) MS m/e=137.Compound 28: DMF (1.05 mL) was added to a solution containing 27 (1.0 g, 7.3 mmol) in thionyl chloride (21 mL). Heated the stirring solution to 90 C. for 1 hour. Cooled the homogeneous reaction mixture to room temperature. Concentrated to remove volatiles and diluted the reaction mixture with EtOAc followed by ice. Extracted the aqueous layer with EtOAc. Combined the organics, washed with saturated NaHCO3, dried with MgSO4, filtered and concentrated to afford 28 (0.73 g, 64%), ES (+) MS m/e=155.[0507] Procedure: To a stirred solution of Compound 27: Formamidine acetate (40.3 mmol, 4.2 g) was added to a solution containing 26 (8.85 g, 36.7 mmol) in Hunig's base (40 mL) and n-BuOH (40 mL). The stirred solution was heated at 110 C. for 1 hour. After cooling to ambient temperature the resulting solid was collected, washed with dichloromethane, and dried under reduced pressure to afford 27 (4.46 g, 89%), ES (+) MS m/e=137.
Computed Properties
Molecular Weight:136.11
XLogP3:-0.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:136.03851076
Monoisotopic Mass:136.03851076
Topological Polar Surface Area:70.1
Heavy Atom Count:10
Complexity:190
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Business licensed Certified factoryManufactory Supplier of 4-(Pentafluorothio)aniline,Pentafluoro,Pentafluorothio,Pentafluorosulfur,[4-(bromomethyl)phenyl]-pentafluoro-lambda6-sulfane,[4-(pentafluoro-sulfanyl)phenyl]acetic acidInquiryCAS No.: 13877-55-9Grade: Industrial GradeContent: 95%
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